Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive (MMDBc0047908)
Spectrum Details
MiMe ID: | MMDBc0047908 |
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Compound Name: | 17a-Hydroxypregnenolone |
Derivative IUPAC Name: | (1R,3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1-[(trimethylsilyl)oxy]-1-{1-[(trimethylsilyl)oxy]ethenyl}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol |
Derivative SMILES: | C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
Derivative InChIKey: | InChIKey=YNMSQTZIWBCGCQ-ICQXFURSSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive |
Splash Key: | Not Available |
Notes: | This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification. |
Spectrum View
Experimental Conditions
Ionization Mode: | Positive |
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Ionization Energy: | 70 eV |
Chromatography Type: | Gas Chromatography Column (GC) |
Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
Mass Resolution: | 0.0001 Da |
Molecular Formula: | C21H32O3 |
Molecular Weight (Monoisotopic Mass): | 332.2351 Da |
Derivative Type: | TMS_2_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available